3-methylazetidine;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]-[3-(trifluoromethyl)azetidin-1-yl]methanone

C34H35F3N12O5 — CID 164997031

About 3-methylazetidine;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]-[3-(trifluoromethyl)azetidin-1-yl]methanone

3-methylazetidine;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]-[3-(trifluoromethyl)azetidin-1-yl]methanone (PubChem CID 164997031) has the molecular formula C34H35F3N12O5 and a molecular weight of 748.73 g/mol. Its IUPAC name is 3-methylazetidine;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]-[3-(trifluoromethyl)azetidin-1-yl]methanone.

Molecular Properties

• Compound Name: 3-methylazetidine;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]-[3-(trifluoromethyl)azetidin-1-yl]methanone
• PubChem CID: 164997031
• Molecular Formula: C34H35F3N12O5
• Molecular Weight: 748.73 g/mol
• Exact Mass: 748.28
• IUPAC Name: 3-methylazetidine;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]-[3-(trifluoromethyl)azetidin-1-yl]methanone
• SMILES: CC1CNC1.O=C(O)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2.O=C(c1noc2c1CN(c1ncnc3[nH]ccc13)CC2)N1CC(C(F)(F)F)C1
• InChI: InChI=1S/C17H15F3N6O2.C13H11N5O3.C4H9N/c18-17(19,20)9-5-26(6-9)16(27)13-11-7-25(4-2-12(11)28-24-13)15-10-1-3-21-14(10)22-8-23-15;19-13(20)10-8-5-18(4-2-9(8)21-17-10)12-7-1-3-14-11(7)15-6-16-12;1-4-2-5-3-4/h1,3,8-9H,2,4-7H2,(H,21,22,23);1,3,6H,2,4-5H2,(H,19,20)(H,14,15,16);4-5H,2-3H2,1H3
• InChIKey: HRSYQELVCRJIAY-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 211.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.73
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 3-methylazetidine;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]-[3-(trifluoromethyl)azetidin-1-yl]methanone?

The IUPAC name of 3-methylazetidine;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]-[3-(trifluoromethyl)azetidin-1-yl]methanone (CID 164997031) is 3-methylazetidine;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]-[3-(trifluoromethyl)azetidin-1-yl]methanone.

What is the SMILES notation for 3-methylazetidine;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]-[3-(trifluoromethyl)azetidin-1-yl]methanone?

The canonical SMILES for 3-methylazetidine;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]-[3-(trifluoromethyl)azetidin-1-yl]methanone is CC1CNC1.O=C(O)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2.O=C(c1noc2c1CN(c1ncnc3[nH]ccc13)CC2)N1CC(C(F)(F)F)C1.

What is the InChIKey of 3-methylazetidine;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]-[3-(trifluoromethyl)azetidin-1-yl]methanone?

The InChIKey is HRSYQELVCRJIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N6O2.C13H11N5O3.C4H9N/c18-17(19,20)9-5-26(6-9)16(27)13-11-7-25(4-2-12(11)28-24-13)15-10-1-3-21-14(10)22-8-23-15;19-13(20)10-8-5-18(4-2-9(8)21-17-10)12-7-1-3-14-11(7)15-6-16-12;1-4-2-5-3-4/h1,3,8-9H,2,4-7H2,(H,21,22,23);1,3,6H,2,4-5H2,(H,19,20)(H,14,15,16);4-5H,2-3H2,1H3.

What are the key properties of 3-methylazetidine;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]-[3-(trifluoromethyl)azetidin-1-yl]methanone?

3-methylazetidine;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]-[3-(trifluoromethyl)azetidin-1-yl]methanone has a molecular weight of 748.73 g/mol, XLogP of 3.58, 4 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methylazetidine;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]-[3-(trifluoromethyl)azetidin-1-yl]methanone is sourced from PubChem (CID 164997031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).